1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea

C12H17ClN4O — CID 135599697

IUPAC1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)N/C=N/NCCCl
InChIInChI=1S/C12H17ClN4O/c1-9-4-3-5-10(2)11(9)17-12(18)14-8-16-15-7-6-13/h3-5,8,15H,6-7H2,1-2H3,(H2,14,16,17,18)
InChIKeySSPXFEOQODWHPC-UHFFFAOYSA-N
MW268.75 g/mol
LogP2.20
Rot. Bonds5

About 1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea

1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea (PubChem CID 135599697) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea
PubChem CID135599697
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)N/C=N/NCCCl
InChIInChI=1S/C12H17ClN4O/c1-9-4-3-5-10(2)11(9)17-12(18)14-8-16-15-7-6-13/h3-5,8,15H,6-7H2,1-2H3,(H2,14,16,17,18)
InChIKeySSPXFEOQODWHPC-UHFFFAOYSA-N
XLogP2.20
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylphenyl)-3-[(ethylhydrazinylidene)methyl]urea;hydrochloride
CID 168664992
1-(2,6-dimethylphenyl)-3-[(E)-(hexylhydrazinylidene)methyl]urea;hydrochloride
CID 135599694
1-(2-bromo-6-methylphenyl)-3-[(ethylhydrazinylidene)methyl]urea
CID 168665015
1-(2-bromo-6-methylphenyl)-3-[(ethylhydrazinylidene)methyl]urea;hydrochloride
CID 168665014
1-[(ethylhydrazinylidene)methyl]-3-(2-methoxy-6-methylphenyl)urea;hydrochloride
CID 168664999
1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea
CID 13326597
1-(2,6-dimethylphenyl)-3-[[ethyl(methyl)hydrazinylidene]methyl]urea;hydrochloride
CID 168664869
1-(2,6-dimethylphenyl)-3-(2-methylprop-1-enyl)urea
CID 108910047
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178
1-(2,6-dimethylphenyl)-3-(2-fluoroethyl)urea
CID 59778684
1-(2,6-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea chloride
CID 53351559
2-chloro-N-[(2,6-dimethylphenyl)carbamoyl]propanamide
CID 43146320

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea (CID 135599697) is 1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)N/C=N/NCCCl.
What is the InChIKey of 1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea?
The InChIKey is SSPXFEOQODWHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-9-4-3-5-10(2)11(9)17-12(18)14-8-16-15-7-6-13/h3-5,8,15H,6-7H2,1-2H3,(H2,14,16,17,18).
What are the key properties of 1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea?
1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea has a molecular weight of 268.75 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-chloroethylhydrazinylidene)methyl]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 135599697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).